Related Experiment Video
Updated: Jul 31, 2026

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
Published on: July 27, 2018
Comment on "Rethinking first-principles electron transport theories with projection operators: the problems caused by
1Center for Nanostructured Graphene (CNG), Department of Micro- and Nanotechnology, Technical University of Denmark, DTU Build. 345 East, DK-2800 Kongens Lyngby, Denmark.
Abstract:
In a recent paper Reuter and Harrison [J. Chem. Phys. 139, 114104 (2013)] question the widely used mean-field electron transport theories, which employ nonorthogonal localized basis sets. They claim these can violate an "implicit decoupling assumption," leading to wrong results for the current, different from what would be obtained by using an orthogonal basis, and dividing surfaces defined in real-space. We argue that this assumption is not required to be fulfilled to get exact results. We show how the current/transmission calculated by the standard Greens function method is independent of whether or not the chosen basis set is nonorthogonal, and that the current for a given basis set is consistent with divisions in real space. The ambiguity known from charge population analysis for nonorthogonal bases does not carry over to calculations of charge flux.
More Related Videos
Related Concept Videos
Electron Behavior
Electron Transport Chains
The ETC is comprised of...
The Z-Scheme of Electron Transport in Photosynthesis
Thermal and Photochemical Electrocyclic Reactions: Overview
π Electron Effects on Chemical Shift: Overview
The Debye–Hückel Theory of Electrolyte Solutions

